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EC number: 203-977-3 | CAS number: 112-49-2
Henry's Law constant
Administrative data
- Endpoint:
- Henry's law constant
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Study period:
- 2022
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Remarks:
- QSAR, reliable program used (HENRYWIN) from EPI Suite
Data source
Reference
- Reference Type:
- other: Estimation
- Title:
- EPI Suite HENRYWIN (v.3.20) Results
- Author:
- N.N.
- Year:
- 2 022
Materials and methods
Test material
- Reference substance name:
- 1,2-bis(2-methoxyethoxy)ethane
- EC Number:
- 203-977-3
- EC Name:
- 1,2-bis(2-methoxyethoxy)ethane
- Cas Number:
- 112-49-2
- Molecular formula:
- C8H18O4
- IUPAC Name:
- 2,5,8,11-tetraoxadodecane
- Reference substance name:
- Triethyleneglycoldimethylether
- IUPAC Name:
- Triethyleneglycoldimethylether
- Details on test material:
- Identity: Triethyleneglycoldimethylether
Purity: 99.8% (by GC)
Constituent 1
Constituent 2
Results and discussion
Henry's Law constant Hopen allclose all
- Key result
- H:
- 0 Pa m³/mol
- Temp.:
- 25 °C
- Remarks on result:
- other: BOND CONTRIBUTION DESCRIPTION
- H:
- 0 Pa m³/mol
- Temp.:
- 25 °C
- Remarks on result:
- other: GROUP CONTRIBUTION DESCRIPTION
Applicant's summary and conclusion
- Conclusions:
- The US EPA property estimation program HENRYWIN V.3.2 calcultes e.g. for the Henry's law constant 4.95E-07 Pa*m3/mole (Group Contribution description) and 3.28E-04 Pa*m3/mole (Bond Contribution description) which corresponds to the unitless air/water partioning coefficient of 2.00E-10 (Group Contribution description) and 1.32E-07 (Bond Contribution description), respectively.
- Executive summary:
Bond Est : 3.24E-009 atm-m3/mole (3.28E-004 Pa-m3/mole)
Group Est: 4.88E-012 atm-m3/mole (4.95E-007 Pa-m3/mole)SMILES : O(CCOCCOC)CCOC
CHEM : 2,5,8,11-Tetraoxadodecane
MOL FOR: C8 H18 O4
MOL WT : 178.23
--------------------------- HENRYWIN v3.20 Results --------------------------
----------+---------------------------------------------+---------+----------
CLASS | BOND CONTRIBUTION DESCRIPTION | COMMENT | VALUE
----------+---------------------------------------------+---------+----------
HYDROGEN | 18 Hydrogen to Carbon (aliphatic) Bonds | | -2.1542
FRAGMENT | 3 C-C | | 0.3489
FRAGMENT | 8 C-O | | 8.6838
----------+---------------------------------------------+---------+----------
RESULT | BOND ESTIMATION METHOD for LWAPC VALUE | TOTAL | 6.879
----------+---------------------------------------------+---------+----------
HENRYs LAW CONSTANT at 25 deg C = 3.24E-009 atm-m3/mole
= 1.32E-007 unitless
= 3.28E-004 Pa-m3/mole--------+-----------------------------------------------+------------+--------
| GROUP CONTRIBUTION DESCRIPTION | COMMENT | VALUE
--------+-----------------------------------------------+------------+--------
| 2 CH3 (X) | | -1.24
| 6 CH2 (C)(O) | | -0.78
| 4 O (C)(C) | | 11.72
--------+-----------------------------------------------+------------+--------
RESULT | GROUP ESTIMATION METHOD for LOG GAMMA VALUE | TOTAL | 9.70
--------+-----------------------------------------------+------------+--------
HENRYs LAW CONSTANT at 25 deg C = 4.88E-012 atm-m3/mole
= 2.00E-010 unitless
= 4.95E-007 Pa-m3/mole
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